Geometry & MOs

Info

ID:

161325

PubChem CID:

57391342

Reduced:

FSCl2N3O4C27H28 (1)

Stoich.:

ABC2D3E4F27G28 (1)

Weight, g/mol:

563.145712

ΔHf, kcal/mol:

-194.04

Dipole, Da:

5.51

IP(EA), eV:

 -8.6(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(2S,4S)-1-[2-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1CC(CCC1C(=O)O)OC[C@@H]2C[C@@H](CN2C(=O)CC3=CC(=C(C=C3)NC4=NC5=C(S4)C=C(C=C5)Cl)Cl)F

DOS

IR

Vibrations